N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H26N2O2S — CID 55334670

IUPACN-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H26N2O2S/c1-14-6-5-7-17(12-14)20(24)22-18(10-11-26-4)21(25)23-19-13-15(2)8-9-16(19)3/h5-9,12-13,18H,10-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyVBFMEXNGWAUGBX-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.10
Rot. Bonds7

About N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55334670) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55334670
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H26N2O2S/c1-14-6-5-7-17(12-14)20(24)22-18(10-11-26-4)21(25)23-19-13-15(2)8-9-16(19)3/h5-9,12-13,18H,10-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyVBFMEXNGWAUGBX-UHFFFAOYSA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
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N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
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N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620802
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 97072071
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55334670) is N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is VBFMEXNGWAUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14-6-5-7-17(12-14)20(24)22-18(10-11-26-4)21(25)23-19-13-15(2)8-9-16(19)3/h5-9,12-13,18H,10-11H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 370.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55334670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).